CAS 7170-77-6 2-Amino-6-thiocyanato-1,3-benzothiazole (HCID 81600)

Names & identifiers

Preferred name: 2-Amino-6-thiocyanato-1,3-benzothiazole
IUPAC: (2-amino-1,3-benzothiazol-6-yl) thiocyanate
English name: 2-Amino-6-thiocyanobenzothiazole
Molecular formula: C8H5N3S2
Molecular weight: 207.28

Names & synonyms

7170-77-6Thiocyanic acid, 2-amino-6-benzothiazolyl ester2-Amino-6-thiocyanatobenzothiazoleXTH8LS4QYK2-Amino-6-benzothiazolyl thiocyanateEINECS 230-524-7NSC 327380NSC-3273802-Amino-6-thiocyanato-1,3-benzothiazoleDTXSID1064584RefChem:464815DTXCID4047098

Show more names

Tcabtho(2-azanyl-1,3-benzothiazol-6-yl) thiocyanatethiocyanicacid,2-amino-6-benzothiazolylesterthiocyanic acid (2-amino-1,3-benzothiazol-6-yl) ester

230-524-76-Thiocyanatobenzo[d]thiazol-2-amine2-Amino-6-thiocyanobenzothiazole(2-amino-1,3-benzothiazol-6-yl) thiocyanate2-amino-1,3-benzothiazol-6-yl thiocyanateMFCD00043999[(2-amino-1,3-benzothiazol-6-yl)sulfanyl]formonitrileNSC327380

Database identifiers

CAS: 7170-77-6
PubChem CID: 81600
DTXSID: DTXSID1064584
UNII: XTH8LS4QYK
EC Number: 230-524-7
Nikkaji: J40.179J

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 116 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 237

Physicochemical properties

Melting point: 194 · 194-197 °C (lit.)
Boiling point: 435.9 · 435.9±37.0 °C(Predicted)
Density: 1.53 · 1.53±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 2.82 · 2.82±0.10(Predicted)
Appearance: Off-white to light yellow Solid
InChI: InChI=1S/C8H5N3S2/c9-4-12-5-1-2-6-7(3-5)13-8(10)11-6/h1-3H,(H2,10,11)
InChIKey: FVNSRFMQXKMHTQ-UHFFFAOYSA-N
SMILES: S(C1C=C2SC(N)=NC2=CC=1)C#N
CAS DataBase Reference: 7170 · 7170-77-6(CAS DataBase Reference)
FDA UNII: 8 LS4QYK · XTH8LS4QYK
EPA Substance Registry System: 2 · Thiocyanic acid, 2-amino-6-benzothiazolyl ester (7170-77-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 2934208090 · 2934208090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.